GENERAL INFO

Title: 000126473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 O 6 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1082.23410702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7461 -1.5663 1.7813 5.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7751 -88.7526 -95.5182 -2.7625 -14.9541 -0.1152

JOB |

Energies

Energy Value Units
SCF Done: -1082.23410023 Eh
Zero-point correction 0.191493 Eh
Thermal correction to Energy 0.208329 Eh
Thermal correction to Enthalpy 0.209273 Eh
Thermal correction to Gibbs Free Energy 0.144254 Eh
Sum of electronic and zero-point Energies -1082.042607 Eh
Sum of electronic and thermal Energies -1082.025771 Eh
Sum of electronic and thermal Enthalpies -1082.024827 Eh
Sum of electronic and thermal Free Energies -1082.089846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7900 -1.3309 1.8539 5.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3800 -88.9416 -96.0409 -3.7483 -14.3142 -0.9292

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